--------------------------------------------------------------------------
By default, for Open MPI 4.0 and later, infiniband ports on a device
are not used by default.  The intent is to use UCX for these devices.
You can override this policy by setting the btl_openib_allow_ib MCA parameter
to true.

  Local host:              c023
  Local adapter:           mlx5_0
  Local port:              1

--------------------------------------------------------------------------
--------------------------------------------------------------------------
WARNING: There was an error initializing an OpenFabrics device.

  Local host:   c023
  Local device: mlx5_0
--------------------------------------------------------------------------
Exception: The following operation failed in the TorchScript interpreter.
Traceback of TorchScript, serialized code (most recent call last):
  File "code/__torch__.py", line 17, in forward
    contributions: Tensor) -> Tuple[Tensor, Optional[Tensor]]:
    model = self.model
    _0 = (model).forward(x, pos, edge_graph0, edge_graph1, edge_graph2, contributions, )
          ~~~~~~~~~~~~~~ <--- HERE
    scale_by = self.scale_by
    energy = torch.mul(_0, scale_by)
  File "code/__torch__/nequip/nn/_graph_mixin.py", line 26, in forward
    contributing: Tensor) -> Tensor:
    one_hot = self.one_hot
    x_embed = (one_hot).forward(torch.squeeze(x, -1), )
               ~~~~~~~~~~~~~~~~ <--- HERE
    _0 = ops.prim.dtype(pos)
    x_embed0 = torch.to(x_embed, ops.prim.device(pos), _0)
  File "code/__torch__/nequip/nn/embedding/_one_hot.py", line 13, in forward
    x: Tensor) -> Tensor:
    num_types = self.num_types
    return torch.one_hot(x, num_types)
           ~~~~~~~~~~~~~ <--- HERE

Traceback of TorchScript, original code (most recent call last):
  File "/home/amit/Projects/COLABFIT/nequip/Si/trained_model/what_worked.py", line 62, in forward
    def forward(self,x,pos,edge_graph0,edge_graph1,edge_graph2,contributions):
        energy = self.model(x,pos,edge_graph0,edge_graph1,edge_graph2,contributions) * self.scale_by
                 ~~~~~~~~~~ <--- HERE
        forces, = torch.autograd.grad([energy.sum()], [pos])
        energy = energy - self.Si_REF
  File "/home/amit/Projects/COLABFIT/nequip/nequip/nequip/nn/_graph_mixin.py", line 594, in forward
    
        # Embedding
        x_embed = self[0](x.squeeze(-1))
                  ~~~~~~~ <--- HERE
        x_embed = x_embed.to(dtype=pos.dtype, device=pos.device)
        h = x_embed
  File "/home/amit/Projects/COLABFIT/nequip/nequip/nequip/nn/embedding/_one_hot.py", line 40, in forward
    def forward(self, x):
        one_hot = torch.nn.functional.one_hot(x, num_classes=self.num_types)
                  ~~~~~~~~~~~~~~~~~~~~~~~~~~~ <--- HERE
        return one_hot
RuntimeError: Class values must be smaller than num_classes.

--------------------------------------------------------------------------
MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD
with errorcode 1.

NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes.
You may or may not see output from other processes, depending on
exactly when Open MPI kills them.
--------------------------------------------------------------------------
Traceback (most recent call last):
  File "../../td/ClusterEnergyAndForces__TD_000043093022_003/runner", line 46, in run_lammps
    lammps_process = subprocess.check_call(
  File "/usr/lib/python3.8/subprocess.py", line 364, in check_call
    raise CalledProcessError(retcode, cmd)
subprocess.CalledProcessError: Command '['lammps', '-in', 'isolated_atom.lammps.Si.in']' returned non-zero exit status 1.

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
  File "../../td/ClusterEnergyAndForces__TD_000043093022_003/runner", line 217, in <module>
    isolated_atom_energies[symbol] = get_isolated_atom_energy(
  File "../../td/ClusterEnergyAndForces__TD_000043093022_003/runner", line 72, in get_isolated_atom_energy
    run_lammps(templated_input, lammps_output)
  File "../../td/ClusterEnergyAndForces__TD_000043093022_003/runner", line 56, in run_lammps
    raise Exception("LAMMPS did not exit properly:\n" + extrainfo)
Exception: LAMMPS did not exit properly:
LAMMPS (2 Aug 2023 - Update 1)

Command exited with non-zero status 1

{"realtime":3.84,"usertime":3.72,"systime":6.77,"memmax":393132,"memavg":0}